3DMET: B00581

Universal description

 
Entry B00581
Name norspermidine; bis(3-aminopropyl)amine; 3,3'-iminobispropylamine
Formula C6H17N3
Weight 131.22
Canonical SMILES NCCCNCCCN
InChI 1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
KEGG C03375
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 131.223
LogP(o/w) -1.049
SlogP -0.7264
LogS 0.85626
SMR 4.02125
TPSA (A2) 64.07
Number of rings 0
Number of atoms 26
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 25
   Single bonds 25
   Rotatable single bonds 6
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 157
ASA (A2) 377.521
VSA (A2) 196.498
Density 0.835815
Diameter 8
Dipole (debye) 0.733973
Globularity 0.0377821
Potential energy (kcal/mol) -12.4419
   angle bend energy 1.07957
   electrostatic energy -1.07016
   non-bond energy 8.13758
   out-of-plane energy 0
   solvation energy -7.08267
   bond stretch-bend energy 0.035747
   torsion energy -22.385
   Van del Waals energy 9.20774